Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms

Autores
Zitto, M.E.; Caputo, M.C.; Ferraro, M.B.; Lazzeretti, P.
Año de publicación
2001
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The resolution of molecular electric dipole polarizabilities into atomic contributions was studied in the context of methyl and ethyl derivatives, CH3-X and CH3-CH2-X. The reliability of the partitioning schemes allowing for adhoc quantum chemical tools was also tested. Results depicted a good degree of the transferability from molecule to molecule as shown by the evaluation of gross atomic isotropic contributions for carbon, hydrogen, and heteroatoms.
Fil:Zitto, M.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fuente
J Chem Phys 2001;114(9):4053-4057
Materia
Atoms
Computational methods
Derivatives
Polarization
Substitution reactions
Electric dipole
Molecular polarizabilities
Molecular dynamics
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/2.5/ar
Repositorio
Biblioteca Digital (UBA-FCEN)
Institución
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identificador
paperaa:paper_00219606_v114_n9_p4053_Zitto
Acceder
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oai_identifier_str paperaa:paper_00219606_v114_n9_p4053_Zitto
network_acronym_str BDUBAFCEN
repository_id_str 1896
network_name_str Biblioteca Digital (UBA-FCEN)
spelling Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic termsZitto, M.E.Caputo, M.C.Ferraro, M.B.Lazzeretti, P.AtomsComputational methodsDerivativesPolarizationSubstitution reactionsElectric dipoleMolecular polarizabilitiesMolecular dynamicsThe resolution of molecular electric dipole polarizabilities into atomic contributions was studied in the context of methyl and ethyl derivatives, CH3-X and CH3-CH2-X. The reliability of the partitioning schemes allowing for adhoc quantum chemical tools was also tested. Results depicted a good degree of the transferability from molecule to molecule as shown by the evaluation of gross atomic isotropic contributions for carbon, hydrogen, and heteroatoms.Fil:Zitto, M.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.2001info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://hdl.handle.net/20.500.12110/paper_00219606_v114_n9_p4053_ZittoJ Chem Phys 2001;114(9):4053-4057reponame:Biblioteca Digital (UBA-FCEN)instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesinstacron:UBA-FCENenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/2.5/ar2025-10-16T09:30:01Zpaperaa:paper_00219606_v114_n9_p4053_ZittoInstitucionalhttps://digital.bl.fcen.uba.ar/Universidad públicaNo correspondehttps://digital.bl.fcen.uba.ar/cgi-bin/oaiserver.cgiana@bl.fcen.uba.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:18962025-10-16 09:30:02.881Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesfalse
dc.title.none.fl_str_mv Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms
title Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms
spellingShingle Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms
Zitto, M.E.
Atoms
Computational methods
Derivatives
Polarization
Substitution reactions
Electric dipole
Molecular polarizabilities
Molecular dynamics
title_short Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms
title_full Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms
title_fullStr Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms
title_full_unstemmed Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms
title_sort Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms
dc.creator.none.fl_str_mv Zitto, M.E.
Caputo, M.C.
Ferraro, M.B.
Lazzeretti, P.
author Zitto, M.E.
author_facet Zitto, M.E.
Caputo, M.C.
Ferraro, M.B.
Lazzeretti, P.
author_role author
author2 Caputo, M.C.
Ferraro, M.B.
Lazzeretti, P.
author2_role author
author
author
dc.subject.none.fl_str_mv Atoms
Computational methods
Derivatives
Polarization
Substitution reactions
Electric dipole
Molecular polarizabilities
Molecular dynamics
topic Atoms
Computational methods
Derivatives
Polarization
Substitution reactions
Electric dipole
Molecular polarizabilities
Molecular dynamics
dc.description.none.fl_txt_mv The resolution of molecular electric dipole polarizabilities into atomic contributions was studied in the context of methyl and ethyl derivatives, CH3-X and CH3-CH2-X. The reliability of the partitioning schemes allowing for adhoc quantum chemical tools was also tested. Results depicted a good degree of the transferability from molecule to molecule as shown by the evaluation of gross atomic isotropic contributions for carbon, hydrogen, and heteroatoms.
Fil:Zitto, M.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
description The resolution of molecular electric dipole polarizabilities into atomic contributions was studied in the context of methyl and ethyl derivatives, CH3-X and CH3-CH2-X. The reliability of the partitioning schemes allowing for adhoc quantum chemical tools was also tested. Results depicted a good degree of the transferability from molecule to molecule as shown by the evaluation of gross atomic isotropic contributions for carbon, hydrogen, and heteroatoms.
publishDate 2001
dc.date.none.fl_str_mv 2001
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/20.500.12110/paper_00219606_v114_n9_p4053_Zitto
url http://hdl.handle.net/20.500.12110/paper_00219606_v114_n9_p4053_Zitto
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/2.5/ar
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/2.5/ar
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv J Chem Phys 2001;114(9):4053-4057
reponame:Biblioteca Digital (UBA-FCEN)
instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron:UBA-FCEN
reponame_str Biblioteca Digital (UBA-FCEN)
collection Biblioteca Digital (UBA-FCEN)
instname_str Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron_str UBA-FCEN
institution UBA-FCEN
repository.name.fl_str_mv Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
repository.mail.fl_str_mv ana@bl.fcen.uba.ar
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score 12.712165

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